3HQW
Discovery of novel inhibitors of PDE10A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.54 |
Spacegroup name | H 3 |
Unit cell lengths | 120.960, 120.960, 83.128 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.700 |
R-factor | 0.159 |
Rwork | 0.157 |
R-free | 0.18500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2o8h |
RMSD bond length | 0.010 |
RMSD bond angle | 1.186 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
Rmerge | 0.061 | 0.027 | 0.573 |
Number of reflections | 49482 | ||
<I/σ(I)> | 22.977 | ||
Completeness [%] | 99.0 | 99.5 | 87.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |